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NCID-ZINC01759079

MMsINC code: MMs02366347

Type: Ionized
Formula: C7H18NO+
SMILES:   OC(C(C)C)C([NH3+])CC
InChI:   InChI=1/C7H17NO/c1-4-6(8)7(9)5(2)3/h5-7,9H,4,8H2,1-3H3/p+1/t6-,7+/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=23.4505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.3147  SlogP: 0.0238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172193  Sterimol/B1: 3.07116  Sterimol/B2: 3.3884  Sterimol/B3: 3.42849
  Sterimol/B4: 3.50607  Sterimol/L: 11.0118 
 
 Surface and Volume Properties
  Accessible surface: 349.36  Positive charged surface: 275.513  Negative charged surface: 73.847  Volume: 158.25
  Hydrophobic surface: 212.889  Hydrophilic surface: 136.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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MMs02366346
NCID-ZINC01759079